UCSF

ZINC01578606

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 27 Yes

Popular Name: 6-(4-((dimethylamino)methyl)phenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one; 64769-68-2; nsc339908 6-(4-((dimethylamino)methyl)phen…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 11.46 -52.22 1 5 1 52 360.437 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR4A2-1-E Nuclear Receptor Subfamily 4 Group A Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR4A2_HUMAN P43354 Nuclear Receptor Subfamily 4 Group A Member 2, Human 26 0.39 Binding ≤ 1μM
NR4A2_HUMAN P43354 Nuclear Receptor Subfamily 4 Group A Member 2, Human 26 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.